6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid

C29H34O4 — CID 54500805

IUPAC6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid
SMILESCOC(=O)C=Cc1ccc(-c2ccc(C3CCC(CCCC=C(C)C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C29H34O4/c1-21(29(31)32)5-3-4-6-22-7-12-24(13-8-22)26-16-18-27(19-17-26)25-14-9-23(10-15-25)11-20-28(30)33-2/h5,9-11,14-20,22,24H,3-4,6-8,12-13H2,1-2H3,(H,31,32)
InChIKeyYCHAKMFJENSIRI-UHFFFAOYSA-N
MW446.59 g/mol
LogP7.01
Rot. Bonds9

About 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid

6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid (PubChem CID 54500805) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid
PubChem CID54500805
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid
SMILESCOC(=O)C=Cc1ccc(-c2ccc(C3CCC(CCCC=C(C)C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C29H34O4/c1-21(29(31)32)5-3-4-6-22-7-12-24(13-8-22)26-16-18-27(19-17-26)25-14-9-23(10-15-25)11-20-28(30)33-2/h5,9-11,14-20,22,24H,3-4,6-8,12-13H2,1-2H3,(H,31,32)
InChIKeyYCHAKMFJENSIRI-UHFFFAOYSA-N
XLogP7.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid with MolForge

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Related Compounds

methyl 3-[4-[4-[4-(2-triethoxysilylethyl)cyclohexyl]phenyl]phenyl]prop-2-enoate
CID 67577447
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid
CID 70126712
2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate
CID 137415709
7-cyclopropylheptyl (E)-3-phenylprop-2-enoate
CID 21445840
[4-(4-hex-5-enylcyclohexyl)phenyl]carbamic acid
CID 70462906
1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
CID 59498984
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
7-cyclohexyl-2-methylhept-2-enoic acid
CID 57064038
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid?
The IUPAC name of 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid (CID 54500805) is 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid?
The canonical SMILES for 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid is COC(=O)C=Cc1ccc(-c2ccc(C3CCC(CCCC=C(C)C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid?
The InChIKey is YCHAKMFJENSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-21(29(31)32)5-3-4-6-22-7-12-24(13-8-22)26-16-18-27(19-17-26)25-14-9-23(10-15-25)11-20-28(30)33-2/h5,9-11,14-20,22,24H,3-4,6-8,12-13H2,1-2H3,(H,31,32).
What are the key properties of 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid?
6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid has a molecular weight of 446.59 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]cyclohexyl]-2-methylhex-2-enoic acid is sourced from PubChem (CID 54500805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).